CID 85703665

Dimethoxybenzo[a]pyrene

Structural Information

Molecular Formula
C22H16O2
SMILES
COC1=C(C2=C3C(=C1)C=CC4=CC5=CC=CC=C5C(=C43)C=C2)OC
InChI
InChI=1S/C22H16O2/c1-23-19-12-15-8-7-14-11-13-5-3-4-6-16(13)17-9-10-18(22(19)24-2)21(15)20(14)17/h3-12H,1-2H3
InChIKey
SZHRLHSZNKEFFO-UHFFFAOYSA-N
Compound name
1,2-dimethoxybenzo[a]pyrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

312.11502 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12230 173.0
[M+Na]+ 335.10424 184.4
[M-H]- 311.10774 179.8
[M+NH4]+ 330.14884 192.2
[M+K]+ 351.07818 178.4
[M+H-H2O]+ 295.11228 163.4
[M+HCOO]- 357.11322 193.1
[M+CH3COO]- 371.12887 185.3
[M+Na-2H]- 333.08969 183.8
[M]+ 312.11447 181.1
[M]- 312.11557 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe